N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide

C19H16F3N5O2 — CID 58118873

IUPACN-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
SMILESCc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C(F)F)COCC(N)=N2)c1
InChIInChI=1S/C19H16F3N5O2/c1-10-4-11(6-23)7-25-16(10)17(28)26-12-2-3-14(20)13(5-12)19(18(21)22)9-29-8-15(24)27-19/h2-5,7,18H,8-9H2,1H3,(H2,24,27)(H,26,28)/t19-/m0/s1
InChIKeyDHIZXRDJXNCTKQ-IBGZPJMESA-N
MW403.36 g/mol
LogP2.50
Rot. Bonds4

About N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide

N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide (PubChem CID 58118873) has the molecular formula C19H16F3N5O2 and a molecular weight of 403.36 g/mol. Its IUPAC name is N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
PubChem CID58118873
Molecular FormulaC19H16F3N5O2
Molecular Weight403.36 g/mol
Exact Mass403.13
IUPAC NameN-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
SMILESCc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C(F)F)COCC(N)=N2)c1
InChIInChI=1S/C19H16F3N5O2/c1-10-4-11(6-23)7-25-16(10)17(28)26-12-2-3-14(20)13(5-12)19(18(21)22)9-29-8-15(24)27-19/h2-5,7,18H,8-9H2,1H3,(H2,24,27)(H,26,28)/t19-/m0/s1
InChIKeyDHIZXRDJXNCTKQ-IBGZPJMESA-N
XLogP2.50
TPSA113.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide?
The IUPAC name of N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide (CID 58118873) is N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide?
The canonical SMILES for N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide is Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C(F)F)COCC(N)=N2)c1.
What is the InChIKey of N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide?
The InChIKey is DHIZXRDJXNCTKQ-IBGZPJMESA-N. The full InChI is InChI=1S/C19H16F3N5O2/c1-10-4-11(6-23)7-25-16(10)17(28)26-12-2-3-14(20)13(5-12)19(18(21)22)9-29-8-15(24)27-19/h2-5,7,18H,8-9H2,1H3,(H2,24,27)(H,26,28)/t19-/m0/s1.
What are the key properties of N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide?
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide has a molecular weight of 403.36 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide is sourced from PubChem (CID 58118873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).